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Compound Detail

CHEMBL5438520

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CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5438520
Phase Preclinical
Structure Type MOL
InChI Key DDFMERDYHWVZDV-HNZCNSHZSA-N
10
Targets
10
Activities
2
Assay Types
5
PK Parameters
12
Publications
0
Known Names

Molecular Properties

628.6
MW (Da)
7.43
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H36Cl2FN3O4
MW 628.57
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -0.53

Activity Summary

IC50 8 meas. best 9.28
Ki 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 9.28 9.28 0.5 1
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 Ki 8.92 8.92 1.2 1
HepG2
CHEMBL395
 IC50 8.54 8.54 2.9 1
SW480
CHEMBL612544
 IC50 8.12 8.12 7.6 1
A549
CHEMBL392
 IC50 7.94 7.94 11.6 1
HeLa
CHEMBL399
 IC50 7.93 7.93 11.6 1
MSTO-211H
CHEMBL1075509
 IC50 7.15 7.15 70.4 1
U2OS
CHEMBL615023
 IC50 6.96 6.96 109.0 1
RKO
CHEMBL614879
 IC50 6.84 6.84 145.0 1
Protein Mdm4
CHEMBL1255126
 Ki 6.28 6.28 529.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 68548.0 ng.hr.mL-1 Mus musculus
Cmax 6505.24 nM Mus musculus
F 34.3 % Mus musculus
T1/2 12.6 hr Mus musculus
Tmax 5.33 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 0.53 nM 9.28 Growth inhibition of human NCI-H460 cells harboring p53 incubated for 4 days by ... 38062557
E3 ubiquitin-protein ligase Mdm2 Ki = 1.2 nM 8.92 Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expresse... 38062557
HepG2 IC50 = 2.91 nM 8.54 Growth inhibition of human HepG2 cells harboring p53 incubated for 4 days by cel... 38062557
SW480 IC50 = 7.57 nM 8.12 Growth inhibition of human SW480 cells incubated for 4 days by CCK-8 assay 38062557
A549 IC50 = 11.6 nM 7.94 Growth inhibition of human A549 cells harboring p53 incubated for 4 days by CCK-... 38062557
HeLa IC50 = 11.63 nM 7.93 Growth inhibition of human HeLa cells harboring p53 incubated for 4 days by CCK-... 38062557
MSTO-211H IC50 = 70.4 nM 7.15 Growth inhibition of human MSTO-211H cells harboring p53 incubated for 4 days by... 38062557
U2OS IC50 = 109.0 nM 6.96 Antiproliferative activity against human U2OS cells harboring p53 assessed inhib... 38062557
RKO IC50 = 145.0 nM 6.84 Antiproliferative activity against human RKO cells harboring p53 assessed inhibi... 38062557
Protein Mdm4 Ki = 529.0 nM 6.28 Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction express... 38062557

Literature References

PubMed DOI Target Context # Activities
38062557 10.1021/acs.jmedchem.3c01815 ADMET 6
38062557 10.1021/acs.jmedchem.3c01815 E3 ubiquitin-protein ligase Mdm2 1
38062557 10.1021/acs.jmedchem.3c01815 Protein Mdm4 1
38062557 10.1021/acs.jmedchem.3c01815 RKO 1
38062557 10.1021/acs.jmedchem.3c01815 HCT-116 1
38062557 10.1021/acs.jmedchem.3c01815 U2OS 1
38062557 10.1021/acs.jmedchem.3c01815 A549 1
38062557 10.1021/acs.jmedchem.3c01815 MSTO-211H 1
38062557 10.1021/acs.jmedchem.3c01815 HepG2 1
38062557 10.1021/acs.jmedchem.3c01815 NCI-H460 1
38062557 10.1021/acs.jmedchem.3c01815 HeLa 1
38062557 10.1021/acs.jmedchem.3c01815 SW480 1

Data from ChEMBL 36 via Core Engine